6EQU

X-Ray crystal structure of the human carbonic anhydrase II adduct with a membrane-impermeant inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-20
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.141, 41.259, 71.922
Unit cell angles	90.00, 104.17, 90.00

Refinement procedure

Resolution	25.300 - 1.650
Rwork	0.175
R-free	0.20970
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5o07
RMSD bond length	0.010
RMSD bond angle	1.604
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.300	25.300	1.680
High resolution limit [Å]	1.650	4.480	1.650
Rmerge	0.059	0.035	0.266
Rmeas	0.064	0.037	0.321
Rpim	0.023	0.012	0.176
Number of reflections	27539	1534	1149
<I/σ(I)>	22.5
Completeness [%]	94.5	99.4	79.6
Redundancy	6.2	9.4	2.7
CC(1/2)		0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	1.3 M SODIUM CITRATE, 100 mM TRIS-HCl